N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(3,5-dimethylpyrazol-1-yl)butanamide

C18H22N4OS — CID 46970910

IUPACN-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(3,5-dimethylpyrazol-1-yl)butanamide
SMILESCc1cc(C)n(C(C)CC(=O)NC(C)c2nc3ccccc3s2)n1
InChIInChI=1S/C18H22N4OS/c1-11-9-12(2)22(21-11)13(3)10-17(23)19-14(4)18-20-15-7-5-6-8-16(15)24-18/h5-9,13-14H,10H2,1-4H3,(H,19,23)
InChIKeyPSUUTJLWWVHJEE-UHFFFAOYSA-N
MW342.47 g/mol
LogP3.94
Rot. Bonds5

About N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(3,5-dimethylpyrazol-1-yl)butanamide

N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(3,5-dimethylpyrazol-1-yl)butanamide (PubChem CID 46970910) has the molecular formula C18H22N4OS and a molecular weight of 342.47 g/mol. Its IUPAC name is N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(3,5-dimethylpyrazol-1-yl)butanamide.

Molecular Properties

Compound NameN-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(3,5-dimethylpyrazol-1-yl)butanamide
PubChem CID46970910
Molecular FormulaC18H22N4OS
Molecular Weight342.47 g/mol
Exact Mass342.15
IUPAC NameN-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(3,5-dimethylpyrazol-1-yl)butanamide
SMILESCc1cc(C)n(C(C)CC(=O)NC(C)c2nc3ccccc3s2)n1
InChIInChI=1S/C18H22N4OS/c1-11-9-12(2)22(21-11)13(3)10-17(23)19-14(4)18-20-15-7-5-6-8-16(15)24-18/h5-9,13-14H,10H2,1-4H3,(H,19,23)
InChIKeyPSUUTJLWWVHJEE-UHFFFAOYSA-N
XLogP3.94
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]acetamide
CID 94044935
(2S)-2-amino-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-methylbutanamide
CID 18664320
N-[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]-3-methylbutanamide
CID 91198392
(3R)-3-(3,5-dimethylpyrazol-1-yl)-N-(4-methoxyphenyl)butanamide
CID 8722005
2-[(3aS,6aR)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]acetamide
CID 124828399
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]azanium
CID 9047602
2-[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-N-pentan-3-ylacetamide
CID 30621769
2-[1-(1,3-benzothiazol-2-yl)ethylamino]-N-propylacetamide
CID 43402097
(3S)-N-(3-chloro-2-methylphenyl)-3-(3,5-dimethylpyrazol-1-yl)butanamide
CID 92693215
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]acetamide
CID 7756757
2-[1-(1,3-benzothiazol-2-yl)ethylamino]propanamide
CID 43545365
2-[1-(1,3-benzothiazol-2-yl)ethylamino]-N,N-dimethylacetamide
CID 43215005

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(3,5-dimethylpyrazol-1-yl)butanamide?
The IUPAC name of N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(3,5-dimethylpyrazol-1-yl)butanamide (CID 46970910) is N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(3,5-dimethylpyrazol-1-yl)butanamide.
What is the SMILES notation for N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(3,5-dimethylpyrazol-1-yl)butanamide?
The canonical SMILES for N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(3,5-dimethylpyrazol-1-yl)butanamide is Cc1cc(C)n(C(C)CC(=O)NC(C)c2nc3ccccc3s2)n1.
What is the InChIKey of N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(3,5-dimethylpyrazol-1-yl)butanamide?
The InChIKey is PSUUTJLWWVHJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4OS/c1-11-9-12(2)22(21-11)13(3)10-17(23)19-14(4)18-20-15-7-5-6-8-16(15)24-18/h5-9,13-14H,10H2,1-4H3,(H,19,23).
What are the key properties of N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(3,5-dimethylpyrazol-1-yl)butanamide?
N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(3,5-dimethylpyrazol-1-yl)butanamide has a molecular weight of 342.47 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(3,5-dimethylpyrazol-1-yl)butanamide is sourced from PubChem (CID 46970910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).